The poster presentation will summarize the scientific and technological advances implemented in the quantum chemistry package Jaguar in 2014 and anticipated in 2015. The focus will be on the features that facilitate high-volume and high-throughput quantum chemical calculations and on automation of multi-step quantum chemical workflows. Among the highlights will be improvements to parallel distributed calculations, enhancements to the Jaguar pKa density functional theory-based workflow which enable taking into account multiple conformations, and a new automated transition state search package that is designed to locate one or several transition states along the path from the reactants to the products. <br/>

Scientific and technological advances in the quantum chemistry package Jaguar

249th National Meeting (2015)

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